2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

C14H20N2O5 — CID 106813854

IUPAC2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C14H20N2O5/c17-12-4-11(21-9-13(12)18)8-16-3-1-2-10(7-16)5-15-6-14(19)20/h4,9-10,15,18H,1-3,5-8H2,(H,19,20)
InChIKeyQETPLPOVABDNPJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.23
Rot. Bonds6

About 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813854) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID106813854
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C14H20N2O5/c17-12-4-11(21-9-13(12)18)8-16-3-1-2-10(7-16)5-15-6-14(19)20/h4,9-10,15,18H,1-3,5-8H2,(H,19,20)
InChIKeyQETPLPOVABDNPJ-UHFFFAOYSA-N
XLogP0.23
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (CID 106813854) is 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(Cc2cc(=O)c(O)co2)C1.
What is the InChIKey of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is QETPLPOVABDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-12-4-11(21-9-13(12)18)8-16-3-1-2-10(7-16)5-15-6-14(19)20/h4,9-10,15,18H,1-3,5-8H2,(H,19,20).
What are the key properties of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 296.32 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).